Spin-adaptation and redundancy in state-specific multireference perturbation theory

被引：14

作者：

Jeszenszki, Peter ^{[1
]}

Surjan, Peter R. ^{[1
]}

Szabados, Agnes ^{[1
]}

机构：

[1] Eotvos Lorand Univ, Lab Theoret Chem, H-1518 Budapest, Hungary

来源：

JOURNAL OF CHEMICAL PHYSICS | 2013年 / 138卷 / 12期

关键词：

COUPLED-CLUSTER THEORY; MODEL-SPACE COEFFICIENTS; MOLECULAR APPLICATIONS; BASIS SETS; FORMALISM; IMPLEMENTATION; EQUATIONS; ORBITALS; HYDROGEN; SYSTEMS;

D O I：

10.1063/1.4795436

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Spin-adaptation of virtual functions in state-specific multireference perturbation theory is examined. Redundancy occurring among virtual functions generated by unitary group based excitation operators on a model-space function is handled by canonical orthogonalization. The treatment is found to remove non-physical kinks observed earlier on potential energy surfaces. Sensitivity analysis of the new approach confirms the elimination of the drastic increase in singular values of sensitivity matrices, reported earlier. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4795436]

引用

页数：14

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